Human (occupant) behavior has been a topic of active research in the study of architecture and energy. To integrate the work of architectural design with techniques of building performance simulation in the presence of responsive human behavior, this study proposes a computational framework that can visualize and evaluate space occupancy, energy use, and generative envelope design given a space outline. A design simulation platform based on the visual programming language (VPL) of Rhino Grasshopper (GH) and Python is presented so that users (architects) can monitor real-time occupant response to space morphology, environmental building operation, and the formal optimization of three-dimensional (3D) building space. For dynamic co-simulation, the Building Controls Virtual Test Bed, Energy Plus, and Radiance were interfaced, and the agent-based model (ABM) approach and Gaussian process (GP) were applied to represent agents’ self-learning adaptation, feedback, and impact on room temperature and illuminance. Hypothetical behavior scenarios of virtual agents with experimental building geometry were produced to validate the framework and its effectiveness in supporting dynamic simulation. The study’s findings show that building energy and temperature largely depend on ABMs and geometry configuration, which demonstrates the importance of coupled simulation in design decision-making.