Metacognition refers to the knowledge and regulation of one's own cognitive processes, which has been regarded as a critical component of creative thinking. However, the current literature on the association between metacognition and creative thinking remains controversial, and the underlying role of metacognition in the creative process appears to be insufficiently explored and explained. This review focuses on the roles of three aspects of metacognition (i.e., metacognitive knowledge, metacognitive experience, and metacognitive monitoring and control) in creative thinking and offers a primary summary of the neurocognitive mechanisms that support metacognition during creative thinking. Future research is needed to explore the interactive effects of the metacognitive components on creative thinking and to elucidate the function of metacognition during different stages of the creative process.