Here we present a theoretical study on the hydration and proton dissociation process in the interaction between CF3PO(OH)2 and water molecules. The hydration shell formation of CF3PO(OH)2 in complexes comprising n water molecules (n=6~12 for two CF3PO(OH)2 molecules ) were studied using ab initio DFT methods . The starting configurations for the geometry optimizations were chosen from the most favorable positions. Further proton dissociation processes were observed when additional water molecules were added to the water clusters. The energy changes of the interactive system were also studied when hydronium and zundel ion forms during the proton transfer process. This study may help us understand the proton conduction process of the fluorocarbon-based polymers in low humidity conditions.