To elucidate the regulation mechanism of catalyst geometry structure to diamond growth, we establish three catalyst modes with different structures. The simulation results show that with the decrease of the protruding height of the catalyst, the low-temperature region gradually moves toward the center of the catalyst, which causes the distribution characteristics of the temperature and convection field in the catalyst to change. The temperature difference in vertical direction of the catalyst decreases gradually and increases in the horizontal direction, while the catalyst convection velocity has the same variation regularity in the corresponding directions. The variation of temperature difference and convection velocity lead the crystal growth rate in different crystal orientations to change, which directly affects the crystal morphology of the synthetic diamond. The simulation results are consistent with the experimental results, which shows the correctness of the theoretical rational analysis. This work is expected to be able to facilitate the understanding of catalyst structure regulation mechanism on diamond morphology and the providing of an important theoretical basis for the controllable growth of special crystal shape diamond under HPHT process.