Chemical and oil processes are intrinsically sources of potential hazards. Although traditional qualitative hazard identification methods are simple, systematic, and flexible, such methodologies present limitations related to the inherent subjectivity, dependence on the team’s level of experience, and widespread time consumption of the members involved. In this context, the present work aims to develop a systematic way to use computational modeling and simulation tools for hazard identification. After extensive literature review, the present work proposes a methodology based on the association of the main points of previous works, with new contributions regarding the preparation for the simulations and the characterization of the minimum set of process variables that can enable appropriate interpretation of the results. The propene polymerization process (LIPP-SHAC process) was used as a case study to illustrate the proposed procedure. The paper explores how the model can be adapted for safety analyses and simulations for different hazard scenarios. The results obtained with different models are discussed and compared to those obtained with a traditional hazard identification approach to discuss how computational process modeling and simulation tools can sum to heuristic analysis. In conclusion, the use of simulations complementing the human-based approach can indeed enhance the understanding of mechanisms of hazardous scenarios, lessen conservative decision-making, and avoid overlooking device failures that can pose a severe hazard to the process.