Rethinking Psychometric Evaluation of LLMs: When and Why Self-Reports Predict Behavior

Large language models (LLMs) give stable answers to personality questionnaires, yet these self-reports fail to predict how the models behave. Is this gap an artifact of forcing human trait categories onto LLMs, or something deeper about LLM self-report? To find out, we built the first psychometric instrument whose dimensions are derived from LLM behavior rather than human psychology. Administering 300 items (240 Likert + 60 scenario) to 25 LLMs across 17 model families, 30 times each, exploratory factor analysis revealed five reliable, replicable factors: Responsiveness, Deference, Boldness, Guardedness, and Verbosity (all Tucker $φ\geq .957$, all $α\geq .930$). We collected 2,500 open-ended samples and had them rated by 151 humans and a three-judge LLM ensemble. Humans and judges agreed ($\bar{r} = .51$), but self-report predicted neither the ratings nor objective text measures computed from them: the gap persists even for constructs native to LLMs, where a human-mismatch explanation no longer applies. The exception is Verbosity, whose self-report reaches 74% of the criterion-reliability ceiling against human ratings, but does not track raw output length. On Responsiveness, self-report tracked LLM judges ($r = .53$) but not humans ($r = .04$), even though humans and judges otherwise agreed ($r = .59$). This pattern formally rejects any single latent construct driving all three measurements ($p = .007$). Self-report items and LLM judges share a source of variance that human observers do not, and controlling for measurable surface features (length, formatting, enthusiasm markers) does not remove it. This confound is invisible to the within-ensemble reliability checks used to validate LLM judges, and it poses a concrete risk for the LLM-as-judge pipelines now central to model evaluation. We release the instrument as a diagnostic probe for alignment-shaped self-description.

We examine whether human psychometric questionnaires can serve as reliable tools for characterizing and predicting LLM behavior in everyday user interactions. We analyze eight open-source LLMs by comparing their value and personality profiles derived from two different methods: Likert self-reports on established questionnaires (PVQ-40/21 and BFI-44/10) and generation probabilities over value-laden responses to everyday user queries. The two profiles diverge substantially. Within-construct item consistency, often cited as evidence of stable LLM dispositions, disappears in generation probabilities. We find that established questionnaire items contain explicit lexical cues that allow models to recognize the target construct and respond in alignment-consistent, socially desirable ways, whereas realistic user queries contain far less recognizable cues. In addition, demographic persona prompts shift models' responses to human questionnaires in ways consistent with real human patterns, but no such shifts appear in the generation setting, highlighting that human questionnaires overestimate LLMs' ability to faithfully reproduce expected psychological traits when role-playing demographic personas. Overall, our study indicates that questionnaire scores alone should not be treated as evidence of LLMs' response tendencies in realistic user interactions, and supports generation-probability profiling with ecologically valid items as a complementary behavioral measure.

Large language models (LLMs) increasingly act in interactive settings where their behavioral styles affect user experience, safety, and downstream decision making. Existing LLM personality studies largely rely on self-report questionnaires administered in first-person settings, making the resulting profiles sensitive to surface elicitation choices and poorly grounded in concrete model behavior. In this work, we introduce a situated behavioral-data (B-data) framework for studying and controlling LLM behavioral personality. We construct 3,200 contrastive behavioral scenarios spanning 20 behavioral patterns and four prompt registers, grounded in validated psychometric facets such as BFI-2, DOSPERT, and HEXACO. Using this framework, we find that LLMs exhibit stable and model-specific behavioral profiles, while also revealing register-dependent shifts across first-person decisions, advice-giving, and task execution. We then show that these behavioral patterns can be controlled through Behavioral Mode Axes (BMAs), activation-space directions derived from contrastive behavioral traces. Compared with response-derived BMAs, which are more prone to trait drift, thought-derived BMAs more faithfully capture the intended behavioral mechanism and provide cleaner control over situated behavioral styles. Our results suggest that LLM personality-like tendencies are better understood not as abstract self-report traits, but as measurable and controllable behavioral modes grounded in concrete interaction contexts. Our code and data are available at https://github.com/lhz191/LLM-Behavioral-Personality.