Honestly? Nobody knows for sure. Researchers have been studying this for decades and there's no single proven cause. But the most credible theories include:
Sensory overload. Your baby spent 9 months in a dark, warm, muffled environment. A full day of lights, sounds, faces, textures, and stimulation is genuinely overwhelming for an immature nervous system. By evening, they've hit their limit.
Circadian rhythm development. Your baby's internal clock is still under construction. The hormones that regulate sleep-wake cycles (particularly melatonin and cortisol) aren't fully calibrated yet. Evening is when this immature system tends to get most dysregulated.
Lower evening milk supply. For breastfed babies, milk volume naturally dips in the evening while fat content increases. Baby may be working harder for less volume, which is frustrating. This is also why cluster feeding (frequent, short feeds) is so common in the evening. Your baby is compensating, and it's actually the normal biological response.
Gut maturation. Your baby's digestive system is brand new and still figuring things out. Gas, mild discomfort, and the general weirdness of digesting food for the first time in their life may all contribute to evening fussiness.
It's probably all of the above. Most pediatric researchers think the witching hour is a perfect storm of multiple factors that happen to converge in the evening. That's why no single fix works every time.