A three-dimensional, transient numerical model of an individual pressure vessel (IPV) nickel–hydrogen battery has been developed based on energy conservation law, mechanisms of heat and mass transfer, and electrochemical reactions in the battery. The model, containing all components of a battery including the battery shell, was utilized to simulate the transient temperature of the battery, using computational fluid dynamics (CFD) technology. The comparison of the model prediction and experimental data shows a good agreement, which means that the present model can be used for the engineering design and parameter optimization of nickel–hydrogen batteries in aerospace power systems. Two kinds of optimization schemes were provided and evaluated by the simulated temperature field. Based on the model, the temperature simulation during five successive periods in a designed space battery was conducted and the simulation results meet the requirement of safe operation.