Compared to the resin sand mold casting process, frozen casting is more environmentally friendly, providing a better working environment and enhanced supercooling degree. The interfacial heat transfer coefficient (IHTC) between frozen sand mold and metal is an important parameter that significantly influences the final mechanical properties and microstructure of the castings. This paper solved the inverse heat conduction problem using the finite difference method (FDM). In addition, the conjugate gradient method (CGM) was adopted to calculate the temperature distribution and heat flux in the molten metal. At the same time, the particle swarm optimization algorithm (PSO) was used in temperature distribution determination in frozen sand mold. The interfacial heat transfer coefficient (IHTC) was estimated during the solidification of ZL101. The results showed a good agreement between calculated and experimental data, obtaining accurate casting interface temperature Tm, frozen sand mold interface temperature Ts, heat flux q, and IHTC. The analysis of the IHTC variation revealed a water content value within the range of 4 wt.% to 5 wt.% resulted in IHTC in two types of interpretation, called ‘fluctuation type’ and ‘turning type’.