For the iterative development of the chip, ensuring that the simulation is completed in the shortest time is critical. To meet this demand, the common practice is to reduce simulation time by providing more computing resources. However, this acceleration method has an upper limit. After reaching the upper limit, providing more CPUs can no longer shorten the simulation time, but will instead waste a lot of computing resources. Unfortunately, the recommended values of the existing commercial tools are often higher than this upper limit. To better match this limit, a machine learning optimization algorithm trained with a custom loss function is proposed. Experimental results demonstrate that the proposed algorithm is superior to commercial tools in terms of both accuracy and stability. In addition, the simulations using the resources predicted by the proposed model maintain the same simulation completion time while reducing core hour consumption by approximately 30%.