Autism spectrum disorder (ASD) is a neurodevelopmental condition characterized by significant impairments in social interaction, often manifested in facial recognition deficits. These deficits hinder individuals with ASD from recognizing facial identities and interpreting emotions, further complicating social communication. This review explores the neural mechanisms underlying these deficits, focusing on both functional anomalies and anatomical differences in key brain regions such as the fusiform gyrus (FG), amygdala, superior temporal sulcus (STS), and prefrontal cortex (PFC). It has been found that the reduced activation in the FG and atypical activation of the amygdala and STS contribute to difficulties in processing facial cues, while increased reliance on the PFC for facial recognition tasks imposes a cognitive load. Additionally, disrupted functional and structural connectivity between these regions further exacerbates facial recognition challenges. Future research should emphasize longitudinal, multimodal neuroimaging approaches to better understand developmental trajectories and design personalized interventions, leveraging AI and machine learning to optimize therapeutic outcomes for individuals with ASD.