Through this research, we explore the dynamics of coalition formation through agent-based computational modeling with a focus on empirical applications. Inspired by a wide spectrum of theories, we adopt an interdisciplinary approach to the problem. Our solution entails an abstract formal model and an agent-based computational model. In the broader context of competitive games, we view coalition dynamics as an outcome of rational choices made by competitive agents. After building the intended simulation platform, we investigate the impact of various input parameters on the coalition dynamics through computational modeling. Subsequently, we explore some real-world scenarios to evaluate the model’s empirical value. The validation work is done in two parts. First, we derive analytical solutions for some basic interactions in the abstract model. Next, we develop an agent-based counterpart that extends the formal model. By comparing the analytical solutions to simulation results, we verify the proper implementation of the simulation platform. After establishing its structural validity, we examine the model’s practicality, external validity, and extensibility in three empirical case studies.